MMsINC Database Search


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MMsINC code: MMs03023260

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S1(=O)(=O)NC(c2c1cccc2)CC(OCCCC)=O

InChI:

InChI=1/C13H17NO4S/c1-2-3-8-18-13(15)9-11-10-6-4-5-7-12(10)19(16,17)14-11/h4-7,11,14H,2-3,8-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.967 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.67955	SlogP: 1.8485	Reactive groups: 1

Topological Properties
Globularity: 0.0352027	Sterimol/B1: 2.95922	Sterimol/B2: 3.74876	Sterimol/B3: 4.02572
Sterimol/B4: 5.36891	Sterimol/L: 17.2267

Surface and Volume Properties
Accessible surface: 518.991	Positive charged surface: 309.713	Negative charged surface: 209.278	Volume: 253.75
Hydrophobic surface: 365.72	Hydrophilic surface: 153.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.